A quantum molecular dynamics study of aqueous solvation dynamics

Ring polymer molecular dynamics experiments have been carried out to examine effects derived from nuclear quantum fluctuations at ambient conditions on equilibrium and non-equilibrium dynamical characteristics of charge solvation by a popular simple, rigid, water model, SPC/E, and for a more recent,...

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Detalles Bibliográficos
Autor principal:	Videla, Pablo Ernesto
Publicado:	2013
Materias:	Ambient conditions Dynamical characteristics Linear-response theory Polarization fluctuations Quantum fluctuation Quantum molecular dynamics Quantum solvation Solvation response Molecular dynamics Positive ions Quantum electronics Solvation
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v139_n16_p_Videla http://hdl.handle.net/20.500.12110/paper_00219606_v139_n16_p_Videla
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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